BaBeGa

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631517 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

BaBeGa

MP-ID

mp-631517

Elements

Sites

Density

3.6308

g/cm³

Volume

98.82

Å³

Cell a

5.1894

Cell b

5.1894

Cell c

5.1894

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
20.97	4.2371	100.0	(1,0,0)
24.26	3.6694	6.3	(1,1,0)
34.57	2.5947	86.8	(2,1,1)
40.78	2.2128	53.5	(2,2,1)
42.68	2.1185	1.9	(2,0,0)
49.69	1.8347	15.2	(2,2,0)
54.50	1.6837	22.7	(3,2,2)
56.04	1.6410	2.7	(3,2,1)
61.94	1.4980	31.2	(3,3,2)
66.16	1.4124	16.9	(3,3,3)
72.92	1.2973	9.7	(4,2,2)
76.85	1.2405	16.6	(4,3,2)
78.14	1.2231	1.4	(4,3,3)
83.27	1.1604	13.7	(3,2,-1)
87.08	1.1192	6.2	(4,4,3)

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Energy Properties

Formation Energy/atom

0.84941

eV/atom

Energy/atom

-2.04609

eV/atom

Energy above Hull

1.1081

eV/atom

Uncorrected Energy

-2.0461

eV/atom

Volume/atom

32.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0577

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

84.5707

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.665%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3896

smaller = more stable mixing

VEC

2.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.103

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.333

Related Tasks

Related computation task IDs (5)

aaaddkjd aaadobbb aaadtsjx aaaeoobw aaafxeki

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631517

Reference Citation

The crystal structure and related material properties of BaBeGa were obtained from the Materials Project database (MP-ID: mp-631517, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_BaBeGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18935202
_cell_length_b   5.18935202
_cell_length_c   5.18935202
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeGa
_chemical_formula_sum   'Ba1 Be1 Ga1'
_cell_volume   98.81534636
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.75000000  0.75000000  0.75000000  1.0
  Be  Be1  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga2  1  0.50000000  0.50000000  0.50000000  1.0

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